(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one

C11H17BrO3 — CID 10016335

IUPAC(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C/Br)[C@H]1CO
InChIInChI=1S/C11H17BrO3/c1-2-3-4-5-10-9(7-13)8(6-12)11(14)15-10/h6,9-10,13H,2-5,7H2,1H3/b8-6+/t9-,10+/m1/s1
InChIKeyGZURNPZXDLBICU-ZQMPTTJKSA-N
MW277.16 g/mol
LogP2.38
Rot. Bonds5

About (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one

(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one (PubChem CID 10016335) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one
PubChem CID10016335
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Name(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C/Br)[C@H]1CO
InChIInChI=1S/C11H17BrO3/c1-2-3-4-5-10-9(7-13)8(6-12)11(14)15-10/h6,9-10,13H,2-5,7H2,1H3/b8-6+/t9-,10+/m1/s1
InChIKeyGZURNPZXDLBICU-ZQMPTTJKSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
(2R,3S)-C75
CID 9881506
Protolichesterinic Acid
CID 468953
4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 221373
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 6482234
(4S,5S)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137635038
(+)-Protolichesteric Acid
CID 65078
Methylenolactocin
CID 133968
4-(3-Hydroxypropyl)-3-methylidene-5-octyloxolan-2-one
CID 137637751
(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137647265
4-(Hydroxymethyl)-3-methylidene-5-octyloxolan-2-one
CID 137652720

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one (CID 10016335) is (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one is CCCCC[C@@H]1OC(=O)/C(=C/Br)[C@H]1CO.
What is the InChIKey of (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one?
The InChIKey is GZURNPZXDLBICU-ZQMPTTJKSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-2-3-4-5-10-9(7-13)8(6-12)11(14)15-10/h6,9-10,13H,2-5,7H2,1H3/b8-6+/t9-,10+/m1/s1.
What are the key properties of (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one?
(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one has a molecular weight of 277.16 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one is sourced from PubChem (CID 10016335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).